N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide

C20H26F2N6OS — CID 153330763

IUPACN-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide
SMILES[H]/N=C(/C=C\c1ncc(-c2ccnc(N3CCCC(CN(C)S(C)=O)C3)c2)[nH]1)C(F)F
InChIInChI=1S/C20H26F2N6OS/c1-27(30(2)29)12-14-4-3-9-28(13-14)19-10-15(7-8-24-19)17-11-25-18(26-17)6-5-16(23)20(21)22/h5-8,10-11,14,20,23H,3-4,9,12-13H2,1-2H3,(H,25,26)/b6-5-,23-16-
InChIKeyNDWUITZBFMXGQC-VGHPKBSESA-N
MW436.53 g/mol
LogP3.21
Rot. Bonds8

About N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide

N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide (PubChem CID 153330763) has the molecular formula C20H26F2N6OS and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide.

Molecular Properties

Compound NameN-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide
PubChem CID153330763
Molecular FormulaC20H26F2N6OS
Molecular Weight436.53 g/mol
Exact Mass436.19
IUPAC NameN-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide
SMILES[H]/N=C(/C=C\c1ncc(-c2ccnc(N3CCCC(CN(C)S(C)=O)C3)c2)[nH]1)C(F)F
InChIInChI=1S/C20H26F2N6OS/c1-27(30(2)29)12-14-4-3-9-28(13-14)19-10-15(7-8-24-19)17-11-25-18(26-17)6-5-16(23)20(21)22/h5-8,10-11,14,20,23H,3-4,9,12-13H2,1-2H3,(H,25,26)/b6-5-,23-16-
InChIKeyNDWUITZBFMXGQC-VGHPKBSESA-N
XLogP3.21
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol
CID 139357877
(Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139358851
cyclopropanethiol;1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330759
N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide
CID 139358130
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]thiohydroxylamine
CID 153331238
1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 153331068
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide
CID 139357690
(Z)-1,1-difluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 153331073
6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine
CID 153331296
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
CID 153330858
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane
CID 153330857
2-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-2-yl]ethanol
CID 139358321

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide?
The IUPAC name of N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide (CID 153330763) is N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide.
What is the SMILES notation for N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide?
The canonical SMILES for N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide is [H]/N=C(/C=C\c1ncc(-c2ccnc(N3CCCC(CN(C)S(C)=O)C3)c2)[nH]1)C(F)F.
What is the InChIKey of N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide?
The InChIKey is NDWUITZBFMXGQC-VGHPKBSESA-N. The full InChI is InChI=1S/C20H26F2N6OS/c1-27(30(2)29)12-14-4-3-9-28(13-14)19-10-15(7-8-24-19)17-11-25-18(26-17)6-5-16(23)20(21)22/h5-8,10-11,14,20,23H,3-4,9,12-13H2,1-2H3,(H,25,26)/b6-5-,23-16-.
What are the key properties of N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide?
N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide has a molecular weight of 436.53 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide is sourced from PubChem (CID 153330763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).